Transferable interatomic potentials for nanoparticles
The proposed strategy has definitely made the mapping and fitting of atomic forces easier and can be applied to a wide variety of molecular systems.
Bispectrum: Third order invariant for gold nanoparticles
We have integrated bispectrum features with artificial neural network (ANN) learning technique in this work. We have also devised an algorithm for selecting the frequencies that need to be coupled for extracting the phase information between different frequency bands.
Structure and properties of Au-SH nanoclusters
We modeled artificial neural network (ANN) potentials for Aun(SH)m nanoclusters in the range of n = 10 to n = 38.The UV-visible spectral analysis reveals that significant spectroscopic variations are observed at different SH compositions. This study provides a fundamental understanding of structural changes with decreasing SH compositions and with increasing the size of the nanocluster.
Integration of spherical harmonics descriptor with neural network
In order to decrease the computational cost for calculations of energy and forces for nanoparticles (>100 atoms), we have developed spherical harmonics based descriptor which is applied to neural network. This integrated technique reduces the complexity in molecular dynamics simulations for long time scales.
Neural network potential for metallic nanoclusters
We have modelled a global potential energy surface using neural network for sodium clusters (Na20 to Na40) and gold clusters (Au17 to Au58). We have applied these potentials to study the thermal stability, fluxionality, and probabilities along with many other thermodynamic properties.
Neural network potential for nano-alloys
To examine the effect of composition for gold nanoclusters, we have modelled a global potential energy surface for (AgAu)55 system. By applying this potential we have derived c-T Phase Diagram and Landau Free Energies to check the thermal stability and fluxionality throughout the composition range.
Force field model for nucleobase clusters
In order to study the non-covalent interactions in nucleobase clusters, we have used force fields such as AMOEBA and OPLSAA.
Global optimizations and structural evolution in molecules and clusters